Materials Data on La3HfSb5 by Materials Project
La3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.48 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å. In the second Sb+2.60- site, Sb+2.60- is bonded to five equivalent La3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa5Hf2 pentagonal bipyramids.